tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C19H34N6O2 — CID 111956393

IUPACtert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N6O2/c1-6-20-17(21-13-15-10-11-23-24(15)5)22-14-16-9-7-8-12-25(16)18(26)27-19(2,3)4/h10-11,16H,6-9,12-14H2,1-5H3,(H2,20,21,22)
InChIKeyCTTRUPMQQWIAAS-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.26
Rot. Bonds5

About tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111956393) has the molecular formula C19H34N6O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111956393
Molecular FormulaC19H34N6O2
Molecular Weight378.52 g/mol
Exact Mass378.27
IUPAC Nametert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccnn1C)NCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N6O2/c1-6-20-17(21-13-15-10-11-23-24(15)5)22-14-16-9-7-8-12-25(16)18(26)27-19(2,3)4/h10-11,16H,6-9,12-14H2,1-5H3,(H2,20,21,22)
InChIKeyCTTRUPMQQWIAAS-UHFFFAOYSA-N
XLogP2.26
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111586778
1-[(1-benzylpiperidin-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956405
tert-butyl N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885646
tert-butyl 2-[[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111930006
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111956205
N-cyclopentyl-3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111956093
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111953796
tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111576035
tert-butyl 2-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]piperidine-1-carboxylate
CID 111700485
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956342
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111956393) is tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\Cc1ccnn1C)NCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CTTRUPMQQWIAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2/c1-6-20-17(21-13-15-10-11-23-24(15)5)22-14-16-9-7-8-12-25(16)18(26)27-19(2,3)4/h10-11,16H,6-9,12-14H2,1-5H3,(H2,20,21,22).
What are the key properties of tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111956393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).